REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jvm_1_D DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQERRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.928 176.870 0.097 0.000 1.165 24 L CA 0.000 54.867 54.840 0.045 0.000 0.813 24 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 25 H N -0.938 118.268 119.070 0.228 0.000 2.555 25 H HA -0.004 4.552 4.556 0.000 0.000 0.269 25 H C 0.809 176.152 175.328 0.024 0.000 0.988 25 H CA 0.408 56.502 56.048 0.077 0.000 1.178 25 H CB 0.081 29.839 29.762 -0.007 0.000 1.373 25 H HN 0.635 nan 8.280 nan 0.000 0.588 26 W N 1.747 122.860 121.300 -0.312 0.000 2.770 26 W HA 0.163 4.823 4.660 0.000 0.000 0.256 26 W C 2.831 179.271 176.519 -0.132 0.000 1.291 26 W CA 1.170 58.385 57.345 -0.218 0.000 1.396 26 W CB -0.179 29.092 29.460 -0.315 0.000 1.114 26 W HN 0.286 nan 8.180 nan 0.000 0.637 27 R N 0.758 121.327 120.500 0.115 0.000 2.189 27 R HA 0.193 4.533 4.340 0.000 0.000 0.223 27 R C 1.932 178.251 176.300 0.032 0.000 1.092 27 R CA 1.637 57.769 56.100 0.053 0.000 0.989 27 R CB -1.389 28.932 30.300 0.036 0.000 0.876 27 R HN 0.242 nan 8.270 nan 0.000 0.457 28 A N 0.585 123.425 122.820 0.032 0.000 1.930 28 A HA 0.400 4.720 4.320 0.000 0.000 0.215 28 A C 2.774 180.341 177.584 -0.028 0.000 1.176 28 A CA 1.304 53.343 52.037 0.003 0.000 0.632 28 A CB -0.680 18.325 19.000 0.008 0.000 0.819 28 A HN 0.793 nan 8.150 nan 0.000 0.445 29 A N -0.005 122.793 122.820 -0.037 0.000 1.842 29 A HA 0.049 4.369 4.320 0.000 0.000 0.217 29 A C 2.503 180.053 177.584 -0.056 0.000 1.206 29 A CA 2.183 54.177 52.037 -0.072 0.000 0.630 29 A CB -1.692 17.265 19.000 -0.072 0.000 0.839 29 A HN 0.891 nan 8.150 nan 0.000 0.447 30 G N -0.636 108.153 108.800 -0.019 0.000 2.503 30 G HA2 -0.118 3.842 3.960 0.000 0.000 0.221 30 G HA3 -0.118 3.842 3.960 0.000 0.000 0.221 30 G C 1.720 176.597 174.900 -0.038 0.000 1.131 30 G CA 2.064 47.149 45.100 -0.026 0.000 0.756 30 G HN 0.952 nan 8.290 nan 0.000 0.572 31 A N 1.406 124.207 122.820 -0.032 0.000 1.849 31 A HA 0.117 4.437 4.320 0.000 0.000 0.217 31 A C 2.922 180.475 177.584 -0.052 0.000 1.202 31 A CA 3.019 55.036 52.037 -0.033 0.000 0.629 31 A CB -1.290 17.695 19.000 -0.025 0.000 0.834 31 A HN 1.117 nan 8.150 nan 0.000 0.447 32 A N -1.266 121.512 122.820 -0.070 0.000 1.870 32 A HA -0.244 4.076 4.320 0.000 0.000 0.219 32 A C 2.306 179.820 177.584 -0.116 0.000 1.224 32 A CA 3.072 55.050 52.037 -0.099 0.000 0.650 32 A CB -1.792 17.128 19.000 -0.133 0.000 0.836 32 A HN 0.521 nan 8.150 nan 0.000 0.454 33 T N -0.311 114.164 114.554 -0.131 0.000 2.602 33 T HA -0.267 4.084 4.350 0.000 0.000 0.264 33 T C 1.843 176.490 174.700 -0.088 0.000 1.085 33 T CA 2.356 64.379 62.100 -0.130 0.000 1.164 33 T CB -0.928 67.882 68.868 -0.097 0.000 0.860 33 T HN 0.234 nan 8.240 nan 0.000 0.442 34 V N 1.845 121.722 119.914 -0.061 0.000 2.214 34 V HA -0.217 3.903 4.120 0.000 0.000 0.245 34 V C 2.532 178.603 176.094 -0.039 0.000 1.047 34 V CA 2.183 64.458 62.300 -0.041 0.000 0.998 34 V CB -1.090 30.715 31.823 -0.030 0.000 0.633 34 V HN 0.465 nan 8.190 nan 0.000 0.446 35 L N -0.731 120.469 121.223 -0.039 0.000 2.011 35 L HA -0.310 4.031 4.340 0.000 0.000 0.225 35 L C 2.538 179.387 176.870 -0.034 0.000 1.084 35 L CA 1.764 56.585 54.840 -0.031 0.000 0.791 35 L CB -1.146 40.891 42.059 -0.036 0.000 0.898 35 L HN 0.322 nan 8.230 nan 0.000 0.440 36 L N -0.199 120.989 121.223 -0.059 0.000 1.997 36 L HA -0.209 4.131 4.340 0.000 0.000 0.216 36 L C 2.510 179.357 176.870 -0.039 0.000 1.074 36 L CA 1.779 56.581 54.840 -0.063 0.000 0.763 36 L CB -0.591 41.398 42.059 -0.117 0.000 0.890 36 L HN -0.009 nan 8.230 nan 0.000 0.434 37 V N -0.354 119.537 119.914 -0.038 0.000 2.380 37 V HA -0.337 3.783 4.120 0.000 0.000 0.251 37 V C 2.447 178.543 176.094 0.003 0.000 1.063 37 V CA 2.161 64.453 62.300 -0.014 0.000 1.055 37 V CB -0.552 31.262 31.823 -0.015 0.000 0.657 37 V HN 0.430 nan 8.190 nan 0.000 0.455 38 I N -0.366 120.204 120.570 0.000 0.000 2.133 38 I HA -0.182 3.988 4.170 0.000 0.000 0.238 38 I C 2.352 178.486 176.117 0.028 0.000 1.074 38 I CA 1.289 62.598 61.300 0.015 0.000 1.342 38 I CB -0.549 37.457 38.000 0.009 0.000 1.053 38 I HN 0.117 nan 8.210 nan 0.000 0.404 39 V N 1.211 121.135 119.914 0.016 0.000 2.453 39 V HA -0.296 3.824 4.120 0.000 0.000 0.252 39 V C 2.350 178.463 176.094 0.032 0.000 1.068 39 V CA 1.717 64.031 62.300 0.023 0.000 1.070 39 V CB -0.802 31.021 31.823 0.001 0.000 0.664 39 V HN 0.359 nan 8.190 nan 0.000 0.461 40 L N -0.798 120.437 121.223 0.019 0.000 1.973 40 L HA -0.152 4.188 4.340 0.000 0.000 0.208 40 L C 2.476 179.396 176.870 0.082 0.000 1.073 40 L CA 1.699 56.556 54.840 0.027 0.000 0.746 40 L CB -0.660 41.410 42.059 0.018 0.000 0.891 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 L N -0.240 121.031 121.223 0.080 0.000 2.013 41 L HA -0.258 4.082 4.340 0.000 0.000 0.212 41 L C 2.888 179.848 176.870 0.149 0.000 1.073 41 L CA 1.324 56.228 54.840 0.106 0.000 0.753 41 L CB -0.982 41.117 42.059 0.067 0.000 0.890 41 L HN 0.303 nan 8.230 nan 0.000 0.432 42 A N 0.706 123.598 122.820 0.121 0.000 1.834 42 A HA -0.182 4.139 4.320 0.000 0.000 0.216 42 A C 2.454 180.135 177.584 0.162 0.000 1.203 42 A CA 2.099 54.219 52.037 0.140 0.000 0.621 42 A CB -1.586 17.471 19.000 0.095 0.000 0.841 42 A HN 0.431 nan 8.150 nan 0.000 0.446 43 G N -0.957 107.928 108.800 0.142 0.000 2.469 43 G HA2 -0.181 3.780 3.960 0.000 0.000 0.219 43 G HA3 -0.181 3.780 3.960 0.000 0.000 0.219 43 G C 1.830 176.886 174.900 0.260 0.000 1.150 43 G CA 1.522 46.736 45.100 0.190 0.000 0.763 43 G HN 0.492 nan 8.290 nan 0.000 0.561 44 S N -0.120 115.729 115.700 0.249 0.000 2.398 44 S HA -0.214 4.256 4.470 0.000 0.000 0.220 44 S C 1.986 176.730 174.600 0.241 0.000 1.038 44 S CA 1.523 59.892 58.200 0.281 0.000 1.080 44 S CB -0.657 62.685 63.200 0.237 0.000 1.039 44 S HN 0.474 nan 8.310 nan 0.000 0.419 45 Y N 1.891 122.253 120.300 0.103 0.000 2.193 45 Y HA -0.159 4.391 4.550 0.000 0.000 0.285 45 Y C 2.101 178.035 175.900 0.057 0.000 1.166 45 Y CA 1.160 59.301 58.100 0.068 0.000 1.181 45 Y CB -0.622 37.867 38.460 0.049 0.000 0.976 45 Y HN 0.198 nan 8.280 nan 0.000 0.520 46 L N 0.523 121.736 121.223 -0.017 0.000 1.988 46 L HA -0.059 4.281 4.340 0.000 0.000 0.207 46 L C 2.505 179.324 176.870 -0.084 0.000 1.071 46 L CA 2.346 57.128 54.840 -0.096 0.000 0.744 46 L CB -1.561 40.524 42.059 0.043 0.000 0.893 46 L HN 0.208 nan 8.230 nan 0.000 0.433 47 A N -1.204 121.636 122.820 0.033 0.000 1.972 47 A HA -0.136 4.184 4.320 0.000 0.000 0.219 47 A C 2.286 179.817 177.584 -0.089 0.000 1.169 47 A CA 1.806 53.844 52.037 0.002 0.000 0.635 47 A CB -1.115 17.921 19.000 0.060 0.000 0.810 47 A HN 0.340 nan 8.150 nan 0.000 0.446 48 V N 0.394 120.263 119.914 -0.075 0.000 2.252 48 V HA -0.306 3.814 4.120 0.000 0.000 0.249 48 V C 2.513 178.535 176.094 -0.121 0.000 1.056 48 V CA 2.249 64.498 62.300 -0.086 0.000 1.022 48 V CB -0.768 31.032 31.823 -0.038 0.000 0.641 48 V HN 0.629 nan 8.190 nan 0.000 0.445 49 L N -0.093 121.022 121.223 -0.179 0.000 2.275 49 L HA -0.045 4.295 4.340 0.000 0.000 0.215 49 L C 2.484 179.259 176.870 -0.158 0.000 1.119 49 L CA 1.143 55.871 54.840 -0.187 0.000 0.790 49 L CB -0.754 41.133 42.059 -0.286 0.000 0.919 49 L HN 0.355 nan 8.230 nan 0.000 0.443 50 A N -0.747 121.991 122.820 -0.138 0.000 2.072 50 A HA -0.045 4.275 4.320 0.000 0.000 0.216 50 A C 2.193 179.743 177.584 -0.056 0.000 1.156 50 A CA 0.783 52.761 52.037 -0.099 0.000 0.701 50 A CB 0.020 19.006 19.000 -0.024 0.000 0.816 50 A HN 0.301 nan 8.150 nan 0.000 0.458 51 E N -0.491 119.659 120.200 -0.083 0.000 2.121 51 E HA 0.046 4.397 4.350 0.000 0.000 0.194 51 E C 0.696 177.249 176.600 -0.078 0.000 0.940 51 E CA -0.290 56.059 56.400 -0.085 0.000 0.884 51 E CB -0.359 29.255 29.700 -0.143 0.000 0.874 51 E HN 0.497 nan 8.360 nan 0.000 0.471 52 R N 0.748 121.197 120.500 -0.085 0.000 2.543 52 R HA -0.169 4.171 4.340 0.000 0.000 0.280 52 R C 0.742 177.009 176.300 -0.055 0.000 0.885 52 R CA 1.287 57.347 56.100 -0.067 0.000 1.130 52 R CB -0.299 29.964 30.300 -0.062 0.000 0.871 52 R HN 0.487 nan 8.270 nan 0.000 0.424 53 G N 1.544 110.317 108.800 -0.045 0.000 2.176 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 53 G C -0.007 174.875 174.900 -0.030 0.000 0.979 53 G CA 0.160 45.239 45.100 -0.035 0.000 0.641 53 G HN 0.967 nan 8.290 nan 0.000 0.530 54 A N -0.076 122.724 122.820 -0.034 0.000 2.261 54 A HA 0.913 5.233 4.320 0.000 0.000 0.323 54 A C -2.209 175.359 177.584 -0.026 0.000 1.107 54 A CA -1.211 50.812 52.037 -0.024 0.000 0.883 54 A CB 0.638 19.627 19.000 -0.019 0.000 1.251 54 A HN 0.151 nan 8.150 nan 0.000 0.502 55 P HA 0.386 nan 4.420 nan 0.000 0.275 55 P C 0.725 178.011 177.300 -0.024 0.000 1.227 55 P CA 1.300 64.390 63.100 -0.015 0.000 0.781 55 P CB 0.785 32.483 31.700 -0.004 0.000 0.906 56 G N 1.652 110.434 108.800 -0.029 0.000 2.187 56 G HA2 -0.203 3.758 3.960 0.000 0.000 0.261 56 G HA3 -0.203 3.758 3.960 0.000 0.000 0.261 56 G C 0.492 175.336 174.900 -0.093 0.000 1.000 56 G CA 0.099 45.172 45.100 -0.045 0.000 0.718 56 G HN 0.868 nan 8.290 nan 0.000 0.519 57 A N -0.969 121.800 122.820 -0.086 0.000 2.477 57 A HA 0.627 4.948 4.320 0.000 0.000 0.246 57 A C 1.018 178.518 177.584 -0.140 0.000 1.078 57 A CA 1.253 53.219 52.037 -0.118 0.000 0.770 57 A CB 0.338 19.285 19.000 -0.089 0.000 1.011 57 A HN 0.603 nan 8.150 nan 0.000 0.494 58 Q N 1.278 120.960 119.800 -0.197 0.000 2.254 58 Q HA 0.244 4.584 4.340 0.000 0.000 0.259 58 Q C -0.072 175.837 176.000 -0.152 0.000 0.815 58 Q CA 0.069 55.765 55.803 -0.177 0.000 0.961 58 Q CB 0.336 28.917 28.738 -0.261 0.000 1.140 58 Q HN 0.731 nan 8.270 nan 0.000 0.502 59 L N 1.785 122.884 121.223 -0.207 0.000 2.727 59 L HA 0.202 4.542 4.340 0.000 0.000 0.237 59 L C 0.925 177.725 176.870 -0.117 0.000 1.370 59 L CA 0.016 54.740 54.840 -0.193 0.000 1.248 59 L CB -0.188 41.661 42.059 -0.349 0.000 1.556 59 L HN 0.249 nan 8.230 nan 0.000 0.420 60 I N -0.619 119.907 120.570 -0.073 0.000 2.188 60 I HA -0.073 4.097 4.170 0.000 0.000 0.237 60 I C 1.585 177.691 176.117 -0.018 0.000 1.073 60 I CA 0.803 62.074 61.300 -0.047 0.000 1.359 60 I CB 0.121 38.098 38.000 -0.038 0.000 1.083 60 I HN 0.479 nan 8.210 nan 0.000 0.412 61 T N -2.578 111.979 114.554 0.005 0.000 2.882 61 T HA 0.219 4.569 4.350 0.000 0.000 0.287 61 T C 1.113 175.848 174.700 0.059 0.000 1.014 61 T CA 0.129 62.248 62.100 0.031 0.000 1.049 61 T CB 0.729 69.617 68.868 0.034 0.000 1.001 61 T HN 0.339 nan 8.240 nan 0.000 0.525 62 Y N 0.449 120.798 120.300 0.082 0.000 2.242 62 Y HA 0.154 4.705 4.550 0.000 0.000 0.291 62 Y C -0.119 175.864 175.900 0.140 0.000 1.137 62 Y CA 1.230 59.404 58.100 0.124 0.000 1.181 62 Y CB -2.812 35.740 38.460 0.154 0.000 0.989 62 Y HN 0.726 nan 8.280 nan 0.000 0.527 63 P HA -0.144 nan 4.420 nan 0.000 0.217 63 P C 1.450 178.853 177.300 0.172 0.000 1.150 63 P CA 1.782 64.954 63.100 0.121 0.000 0.832 63 P CB -0.184 31.560 31.700 0.073 0.000 0.787 64 R N -0.345 120.251 120.500 0.161 0.000 2.061 64 R HA -0.040 4.300 4.340 0.000 0.000 0.230 64 R C 2.358 178.850 176.300 0.320 0.000 1.140 64 R CA 1.576 57.808 56.100 0.221 0.000 0.940 64 R CB -1.276 29.103 30.300 0.133 0.000 0.839 64 R HN 0.094 nan 8.270 nan 0.000 0.429 65 A N 1.464 124.426 122.820 0.237 0.000 1.927 65 A HA -0.234 4.086 4.320 0.000 0.000 0.220 65 A C 2.120 179.967 177.584 0.438 0.000 1.185 65 A CA 1.507 53.730 52.037 0.310 0.000 0.639 65 A CB -0.706 18.412 19.000 0.197 0.000 0.820 65 A HN 0.279 nan 8.150 nan 0.000 0.451 66 L N -0.827 120.593 121.223 0.328 0.000 1.971 66 L HA -0.218 4.122 4.340 0.000 0.000 0.215 66 L C 2.379 179.454 176.870 0.341 0.000 1.072 66 L CA 2.630 57.644 54.840 0.289 0.000 0.758 66 L CB -0.717 41.483 42.059 0.235 0.000 0.889 66 L HN 0.720 nan 8.230 nan 0.000 0.433 67 W N -0.749 120.653 121.300 0.170 0.000 2.315 67 W HA -0.361 4.299 4.660 0.000 0.000 0.323 67 W C 2.368 178.999 176.519 0.186 0.000 1.233 67 W CA 1.654 59.094 57.345 0.159 0.000 1.267 67 W CB -0.944 28.614 29.460 0.163 0.000 1.160 67 W HN 0.500 nan 8.180 nan 0.000 0.474 68 W N 2.215 123.509 121.300 -0.010 0.000 2.290 68 W HA -0.347 4.314 4.660 0.000 0.000 0.323 68 W C 2.623 179.044 176.519 -0.164 0.000 1.260 68 W CA 3.588 60.832 57.345 -0.169 0.000 1.266 68 W CB -0.988 28.468 29.460 -0.007 0.000 1.149 68 W HN -0.166 nan 8.180 nan 0.000 0.482 69 S N 0.330 115.842 115.700 -0.314 0.000 2.365 69 S HA -0.276 4.194 4.470 0.000 0.000 0.225 69 S C 1.829 176.160 174.600 -0.449 0.000 1.039 69 S CA 2.198 60.064 58.200 -0.557 0.000 1.033 69 S CB -1.055 62.056 63.200 -0.148 0.000 0.887 69 S HN 0.238 nan 8.310 nan 0.000 0.447 70 V N 1.830 121.574 119.914 -0.283 0.000 2.233 70 V HA -0.222 3.898 4.120 0.000 0.000 0.247 70 V C 2.443 178.285 176.094 -0.421 0.000 1.050 70 V CA 2.154 64.307 62.300 -0.245 0.000 1.010 70 V CB -0.786 30.965 31.823 -0.120 0.000 0.637 70 V HN 0.558 nan 8.190 nan 0.000 0.444 71 E N -0.218 119.576 120.200 -0.678 0.000 2.267 71 E HA -0.226 4.124 4.350 0.000 0.000 0.197 71 E C 2.008 178.286 176.600 -0.537 0.000 0.998 71 E CA 1.796 57.767 56.400 -0.714 0.000 0.830 71 E CB -0.017 29.161 29.700 -0.870 0.000 0.751 71 E HN 0.693 nan 8.360 nan 0.000 0.491 72 T N -0.369 113.821 114.554 -0.608 0.000 2.953 72 T HA 0.145 4.495 4.350 0.000 0.000 0.247 72 T C 1.765 176.242 174.700 -0.371 0.000 1.029 72 T CA 0.710 62.479 62.100 -0.552 0.000 1.144 72 T CB -0.020 68.272 68.868 -0.959 0.000 0.870 72 T HN 0.272 nan 8.240 nan 0.000 0.446 73 A N 1.849 124.470 122.820 -0.332 0.000 2.121 73 A HA -0.039 4.281 4.320 0.000 0.000 0.218 73 A C 2.324 179.849 177.584 -0.099 0.000 1.154 73 A CA 1.752 53.693 52.037 -0.160 0.000 0.679 73 A CB -0.849 18.096 19.000 -0.092 0.000 0.795 73 A HN 0.597 nan 8.150 nan 0.000 0.458 74 T N -4.187 110.246 114.554 -0.202 0.000 3.040 74 T HA 0.141 4.491 4.350 0.000 0.000 0.250 74 T C 1.024 175.542 174.700 -0.304 0.000 1.058 74 T CA 1.251 63.179 62.100 -0.286 0.000 0.988 74 T CB -0.635 68.067 68.868 -0.276 0.000 0.993 74 T HN 1.349 nan 8.240 nan 0.000 0.519 75 T N -0.427 113.965 114.554 -0.270 0.000 5.060 75 T HA -0.255 4.096 4.350 0.000 0.000 0.309 75 T C 1.146 175.690 174.700 -0.261 0.000 1.248 75 T CA 0.727 62.685 62.100 -0.236 0.000 2.322 75 T CB -2.862 65.895 68.868 -0.184 0.000 1.982 75 T HN 0.372 nan 8.240 nan 0.000 0.955 76 V N 1.142 120.845 119.914 -0.352 0.000 2.594 76 V HA 0.139 4.259 4.120 0.000 0.000 0.253 76 V C 2.749 178.592 176.094 -0.418 0.000 1.069 76 V CA 1.673 63.707 62.300 -0.443 0.000 1.082 76 V CB -1.490 29.913 31.823 -0.701 0.000 0.680 76 V HN 1.622 nan 8.190 nan 0.000 0.469 77 G N -0.575 108.020 108.800 -0.342 0.000 2.450 77 G HA2 -0.362 3.598 3.960 0.000 0.000 0.302 77 G HA3 -0.362 3.598 3.960 0.000 0.000 0.302 77 G C 0.447 175.317 174.900 -0.049 0.000 0.957 77 G CA 0.980 45.979 45.100 -0.169 0.000 1.005 77 G HN 0.599 nan 8.290 nan 0.000 0.514 78 Y N -0.564 119.739 120.300 0.006 0.000 2.271 78 Y HA -0.104 4.447 4.550 0.000 0.000 0.284 78 Y C 2.593 178.552 175.900 0.099 0.000 1.189 78 Y CA 1.114 59.252 58.100 0.063 0.000 1.229 78 Y CB -0.116 38.411 38.460 0.113 0.000 0.973 78 Y HN 1.063 nan 8.280 nan 0.000 0.537 79 G N 0.483 109.448 108.800 0.276 0.000 2.176 79 G HA2 -0.313 3.647 3.960 0.000 0.000 0.252 79 G HA3 -0.313 3.647 3.960 0.000 0.000 0.252 79 G C 0.488 175.596 174.900 0.346 0.000 1.024 79 G CA 0.537 45.814 45.100 0.295 0.000 0.755 79 G HN 0.615 nan 8.290 nan 0.000 0.507 80 D N -0.702 119.894 120.400 0.326 0.000 2.354 80 D HA 0.152 4.793 4.640 0.000 0.000 0.209 80 D C 0.908 177.325 176.300 0.194 0.000 1.015 80 D CA 0.370 54.523 54.000 0.254 0.000 0.867 80 D CB 0.347 41.307 40.800 0.267 0.000 0.933 80 D HN 0.508 nan 8.370 nan 0.000 0.520 81 L N 0.372 121.739 121.223 0.239 0.000 2.513 81 L HA 0.457 4.797 4.340 0.000 0.000 0.261 81 L C -1.422 175.554 176.870 0.176 0.000 0.945 81 L CA -1.257 53.630 54.840 0.079 0.000 0.848 81 L CB 2.110 44.276 42.059 0.177 0.000 1.334 81 L HN 0.037 nan 8.230 nan 0.000 0.407 82 Y N 1.709 121.956 120.300 -0.089 0.000 2.741 82 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 82 Y C -3.202 172.539 175.900 -0.265 0.000 1.226 82 Y CA -2.330 55.701 58.100 -0.115 0.000 1.072 82 Y CB 0.815 39.316 38.460 0.068 0.000 1.331 82 Y HN 0.250 nan 8.280 nan 0.000 0.453 83 P HA 0.339 nan 4.420 nan 0.000 0.281 83 P C -0.312 177.056 177.300 0.114 0.000 1.249 83 P CA -0.350 62.710 63.100 -0.067 0.000 0.810 83 P CB 2.756 34.427 31.700 -0.049 0.000 1.008 84 V N -0.271 119.661 119.914 0.030 0.000 3.411 84 V HA 0.069 4.189 4.120 0.000 0.000 0.287 84 V C 1.073 177.193 176.094 0.043 0.000 1.543 84 V CA 0.495 62.837 62.300 0.070 0.000 1.028 84 V CB 0.277 32.125 31.823 0.041 0.000 0.840 84 V HN 0.705 nan 8.190 nan 0.000 0.435 85 T N -2.011 112.564 114.554 0.034 0.000 2.882 85 T HA 0.584 4.934 4.350 0.000 0.000 0.287 85 T C 1.522 176.262 174.700 0.068 0.000 0.992 85 T CA 0.295 62.434 62.100 0.064 0.000 1.076 85 T CB 1.787 70.710 68.868 0.093 0.000 0.961 85 T HN 0.291 nan 8.240 nan 0.000 0.490 86 L N 1.215 122.461 121.223 0.039 0.000 2.263 86 L HA 0.095 4.435 4.340 0.000 0.000 0.216 86 L C 2.275 179.068 176.870 -0.129 0.000 1.111 86 L CA 1.591 56.393 54.840 -0.064 0.000 0.773 86 L CB -2.036 39.947 42.059 -0.128 0.000 0.906 86 L HN 1.015 nan 8.230 nan 0.000 0.439 87 W N -0.617 120.681 121.300 -0.003 0.000 2.539 87 W HA 0.274 4.934 4.660 0.000 0.000 0.299 87 W C 2.582 179.104 176.519 0.005 0.000 1.165 87 W CA 1.010 58.355 57.345 -0.001 0.000 1.400 87 W CB -0.566 28.885 29.460 -0.014 0.000 1.123 87 W HN 0.262 nan 8.180 nan 0.000 0.533 88 G N 0.626 109.562 108.800 0.228 0.000 2.475 88 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 88 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 88 G C 1.488 176.461 174.900 0.122 0.000 1.125 88 G CA 0.797 45.959 45.100 0.103 0.000 0.755 88 G HN 0.193 nan 8.290 nan 0.000 0.565 89 R N -0.568 119.994 120.500 0.103 0.000 2.235 89 R HA 0.016 4.357 4.340 0.000 0.000 0.213 89 R C 2.344 178.707 176.300 0.104 0.000 1.059 89 R CA 0.878 57.042 56.100 0.106 0.000 0.997 89 R CB -0.417 29.913 30.300 0.052 0.000 0.884 89 R HN 0.443 nan 8.270 nan 0.000 0.462 90 C N -0.396 118.961 119.300 0.095 0.000 2.522 90 C HA 0.035 4.495 4.460 0.000 0.000 0.280 90 C C 2.647 177.727 174.990 0.149 0.000 1.303 90 C CA -0.067 58.997 59.018 0.076 0.000 1.709 90 C CB -0.512 27.246 27.740 0.029 0.000 2.071 90 C HN 0.190 nan 8.230 nan 0.000 0.492 91 V N 2.099 122.143 119.914 0.217 0.000 2.453 91 V HA -0.271 3.850 4.120 0.000 0.000 0.252 91 V C 2.648 178.917 176.094 0.292 0.000 1.068 91 V CA 2.277 64.729 62.300 0.253 0.000 1.070 91 V CB -1.392 30.605 31.823 0.290 0.000 0.664 91 V HN 0.619 nan 8.190 nan 0.000 0.461 92 A N 0.178 123.209 122.820 0.352 0.000 1.824 92 A HA -0.161 4.159 4.320 0.000 0.000 0.215 92 A C 2.367 180.022 177.584 0.119 0.000 1.209 92 A CA 2.106 54.345 52.037 0.337 0.000 0.614 92 A CB -0.991 18.249 19.000 0.399 0.000 0.852 92 A HN 0.288 nan 8.150 nan 0.000 0.447 93 V N -0.054 119.918 119.914 0.098 0.000 2.277 93 V HA -0.347 3.774 4.120 0.000 0.000 0.255 93 V C 2.549 178.658 176.094 0.025 0.000 1.074 93 V CA 2.391 64.716 62.300 0.042 0.000 1.058 93 V CB -1.261 30.581 31.823 0.031 0.000 0.656 93 V HN 0.378 nan 8.190 nan 0.000 0.449 94 V N -0.564 119.377 119.914 0.044 0.000 2.261 94 V HA -0.247 3.873 4.120 0.000 0.000 0.246 94 V C 2.392 178.487 176.094 0.003 0.000 1.047 94 V CA 2.128 64.447 62.300 0.032 0.000 1.015 94 V CB -0.558 31.300 31.823 0.059 0.000 0.642 94 V HN 0.418 nan 8.190 nan 0.000 0.446 95 V N -0.194 119.712 119.914 -0.013 0.000 2.252 95 V HA -0.391 3.729 4.120 0.000 0.000 0.249 95 V C 2.368 178.403 176.094 -0.099 0.000 1.056 95 V CA 2.714 64.962 62.300 -0.087 0.000 1.022 95 V CB -0.698 30.989 31.823 -0.226 0.000 0.641 95 V HN 0.461 nan 8.190 nan 0.000 0.445 96 M N -0.329 119.212 119.600 -0.098 0.000 2.180 96 M HA -0.189 4.291 4.480 0.000 0.000 0.260 96 M C 2.236 178.511 176.300 -0.042 0.000 1.071 96 M CA 2.138 57.387 55.300 -0.085 0.000 1.096 96 M CB -0.949 31.610 32.600 -0.067 0.000 1.276 96 M HN 0.240 nan 8.290 nan 0.000 0.426 97 V N 0.902 120.800 119.914 -0.025 0.000 2.370 97 V HA -0.333 3.788 4.120 0.000 0.000 0.252 97 V C 2.702 178.793 176.094 -0.006 0.000 1.068 97 V CA 2.061 64.354 62.300 -0.013 0.000 1.061 97 V CB -1.762 30.056 31.823 -0.008 0.000 0.656 97 V HN 0.588 nan 8.190 nan 0.000 0.455 98 A N 0.780 123.593 122.820 -0.012 0.000 1.841 98 A HA -0.129 4.191 4.320 0.000 0.000 0.216 98 A C 2.486 180.071 177.584 0.001 0.000 1.199 98 A CA 2.290 54.319 52.037 -0.013 0.000 0.621 98 A CB -1.486 17.500 19.000 -0.023 0.000 0.835 98 A HN 0.527 nan 8.150 nan 0.000 0.445 99 G N -0.044 108.771 108.800 0.025 0.000 2.459 99 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 99 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 99 G C 1.541 176.593 174.900 0.254 0.000 1.183 99 G CA 1.188 46.375 45.100 0.145 0.000 0.776 99 G HN 0.493 nan 8.290 nan 0.000 0.552 100 I N 0.819 121.459 120.570 0.116 0.000 2.113 100 I HA -0.258 3.912 4.170 0.000 0.000 0.242 100 I C 3.005 179.180 176.117 0.096 0.000 1.064 100 I CA 1.812 63.161 61.300 0.081 0.000 1.320 100 I CB -0.910 37.096 38.000 0.009 0.000 1.028 100 I HN 0.138 nan 8.210 nan 0.000 0.406 101 T N 0.297 114.880 114.554 0.049 0.000 2.622 101 T HA -0.178 4.172 4.350 0.000 0.000 0.266 101 T C 2.130 176.832 174.700 0.005 0.000 1.047 101 T CA 1.954 64.064 62.100 0.017 0.000 1.159 101 T CB -0.338 68.527 68.868 -0.005 0.000 0.863 101 T HN 0.311 nan 8.240 nan 0.000 0.422 102 S N 1.161 116.844 115.700 -0.028 0.000 2.368 102 S HA -0.127 4.343 4.470 0.000 0.000 0.226 102 S C 1.772 176.277 174.600 -0.158 0.000 1.044 102 S CA 1.546 59.664 58.200 -0.137 0.000 1.062 102 S CB -0.720 62.328 63.200 -0.253 0.000 0.931 102 S HN 0.427 nan 8.310 nan 0.000 0.440 103 F N 1.630 121.544 119.950 -0.061 0.000 2.102 103 F HA 0.012 4.539 4.527 0.000 0.000 0.298 103 F C 2.772 178.532 175.800 -0.067 0.000 1.105 103 F CA 0.920 58.883 58.000 -0.063 0.000 1.239 103 F CB -1.186 37.778 39.000 -0.061 0.000 0.991 103 F HN 0.317 nan 8.300 nan 0.000 0.474 104 G N 0.121 109.005 108.800 0.140 0.000 2.475 104 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 104 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 104 G C 1.634 176.530 174.900 -0.006 0.000 1.125 104 G CA 1.138 46.266 45.100 0.046 0.000 0.755 104 G HN 0.342 nan 8.290 nan 0.000 0.565 105 L N 0.574 121.781 121.223 -0.028 0.000 1.988 105 L HA 0.012 4.353 4.340 0.000 0.000 0.207 105 L C 2.871 179.678 176.870 -0.105 0.000 1.071 105 L CA 1.463 56.261 54.840 -0.071 0.000 0.744 105 L CB -0.515 41.494 42.059 -0.083 0.000 0.893 105 L HN 0.041 nan 8.230 nan 0.000 0.433 106 V N -0.303 119.544 119.914 -0.111 0.000 2.568 106 V HA -0.298 3.823 4.120 0.000 0.000 0.253 106 V C 2.448 178.462 176.094 -0.132 0.000 1.072 106 V CA 2.145 64.358 62.300 -0.145 0.000 1.084 106 V CB -1.211 30.540 31.823 -0.121 0.000 0.676 106 V HN 0.593 nan 8.190 nan 0.000 0.469 107 T N 0.086 114.599 114.554 -0.069 0.000 2.904 107 T HA -0.054 4.297 4.350 0.000 0.000 0.267 107 T C 2.073 176.705 174.700 -0.114 0.000 1.059 107 T CA 1.351 63.411 62.100 -0.066 0.000 1.137 107 T CB -0.250 68.606 68.868 -0.021 0.000 0.879 107 T HN 0.591 nan 8.240 nan 0.000 0.467 108 A N 1.579 124.327 122.820 -0.120 0.000 1.873 108 A HA 0.182 4.502 4.320 0.000 0.000 0.215 108 A C 2.650 180.102 177.584 -0.219 0.000 1.186 108 A CA 1.763 53.715 52.037 -0.143 0.000 0.616 108 A CB -1.164 17.763 19.000 -0.122 0.000 0.823 108 A HN 0.484 nan 8.150 nan 0.000 0.442 109 A N -0.285 122.368 122.820 -0.278 0.000 1.908 109 A HA -0.080 4.240 4.320 0.000 0.000 0.218 109 A C 2.191 179.521 177.584 -0.424 0.000 1.181 109 A CA 1.524 53.309 52.037 -0.420 0.000 0.627 109 A CB -0.676 17.955 19.000 -0.616 0.000 0.818 109 A HN 0.476 nan 8.150 nan 0.000 0.445 110 L N -0.984 120.022 121.223 -0.362 0.000 2.042 110 L HA -0.268 4.072 4.340 0.000 0.000 0.210 110 L C 3.101 179.763 176.870 -0.347 0.000 1.076 110 L CA 1.312 55.996 54.840 -0.260 0.000 0.749 110 L CB -0.507 41.405 42.059 -0.245 0.000 0.893 110 L HN 0.499 nan 8.230 nan 0.000 0.432 111 A N -1.199 121.456 122.820 -0.275 0.000 1.854 111 A HA -0.215 4.105 4.320 0.000 0.000 0.214 111 A C 2.353 179.903 177.584 -0.056 0.000 1.192 111 A CA 2.031 53.958 52.037 -0.183 0.000 0.611 111 A CB -1.018 17.927 19.000 -0.092 0.000 0.832 111 A HN 0.343 nan 8.150 nan 0.000 0.442 112 T N -1.972 112.517 114.554 -0.109 0.000 2.869 112 T HA -0.201 4.149 4.350 0.000 0.000 0.270 112 T C 1.429 176.170 174.700 0.068 0.000 1.082 112 T CA 1.962 63.989 62.100 -0.123 0.000 1.123 112 T CB -0.378 68.247 68.868 -0.404 0.000 0.856 112 T HN 0.679 nan 8.240 nan 0.000 0.499 113 W N 0.148 121.436 121.300 -0.019 0.000 2.443 113 W HA 0.217 4.878 4.660 0.000 0.000 0.296 113 W C 1.609 178.317 176.519 0.315 0.000 1.202 113 W CA 0.208 57.707 57.345 0.256 0.000 1.312 113 W CB -0.827 28.848 29.460 0.359 0.000 1.120 113 W HN 0.303 nan 8.180 nan 0.000 0.536 114 F N 0.129 120.010 119.950 -0.115 0.000 2.216 114 F HA -0.207 4.320 4.527 0.000 0.000 0.300 114 F C 1.857 177.559 175.800 -0.163 0.000 1.085 114 F CA 1.002 58.814 58.000 -0.313 0.000 1.326 114 F CB -0.317 38.563 39.000 -0.200 0.000 1.027 114 F HN -0.348 nan 8.300 nan 0.000 0.497 115 V N -0.490 119.505 119.914 0.135 0.000 3.573 115 V HA -0.054 4.066 4.120 0.000 0.000 0.270 115 V C 2.128 178.267 176.094 0.075 0.000 1.221 115 V CA 1.274 63.617 62.300 0.071 0.000 1.163 115 V CB -0.622 31.234 31.823 0.054 0.000 0.847 115 V HN 0.408 nan 8.190 nan 0.000 0.468 116 G N 0.387 109.256 108.800 0.114 0.000 2.492 116 G HA2 -0.061 3.899 3.960 0.000 0.000 0.214 116 G HA3 -0.061 3.899 3.960 0.000 0.000 0.214 116 G C 1.602 176.556 174.900 0.090 0.000 1.147 116 G CA 0.683 45.876 45.100 0.155 0.000 0.809 116 G HN 0.550 nan 8.290 nan 0.000 0.533 117 R N -0.054 120.455 120.500 0.015 0.000 2.393 117 R HA 0.610 4.950 4.340 0.000 0.000 0.244 117 R C 1.735 178.005 176.300 -0.050 0.000 0.920 117 R CA 1.338 57.422 56.100 -0.027 0.000 1.076 117 R CB -1.045 29.197 30.300 -0.096 0.000 1.119 117 R HN 0.498 nan 8.270 nan 0.000 0.524 118 E N -0.299 119.883 120.200 -0.031 0.000 2.307 118 E HA 0.021 4.371 4.350 0.000 0.000 0.195 118 E C 1.628 178.221 176.600 -0.012 0.000 0.975 118 E CA 0.281 56.659 56.400 -0.037 0.000 0.878 118 E CB 0.148 29.830 29.700 -0.030 0.000 0.845 118 E HN 0.446 nan 8.360 nan 0.000 0.488 119 Q N -1.024 118.781 119.800 0.008 0.000 2.247 119 Q HA 0.176 4.516 4.340 0.000 0.000 0.204 119 Q C 1.339 177.350 176.000 0.019 0.000 0.872 119 Q CA 0.894 56.707 55.803 0.016 0.000 0.951 119 Q CB 1.367 30.123 28.738 0.029 0.000 1.099 119 Q HN 0.738 nan 8.270 nan 0.000 0.501 120 E N 0.024 120.233 120.200 0.015 0.000 2.501 120 E HA 0.251 4.601 4.350 0.000 0.000 0.201 120 E C 1.538 178.139 176.600 0.003 0.000 1.016 120 E CA 0.843 57.254 56.400 0.018 0.000 0.920 120 E CB -0.100 29.617 29.700 0.029 0.000 1.023 120 E HN 0.365 nan 8.360 nan 0.000 0.474 121 R N -1.177 119.319 120.500 -0.006 0.000 2.716 121 R HA 0.440 4.780 4.340 0.000 0.000 0.186 121 R C 2.472 178.765 176.300 -0.011 0.000 0.830 121 R CA 1.310 57.401 56.100 -0.014 0.000 1.059 121 R CB -0.783 29.499 30.300 -0.030 0.000 1.531 121 R HN 0.571 nan 8.270 nan 0.000 0.633 122 R N 0.847 121.341 120.500 -0.010 0.000 2.237 122 R HA 0.467 4.807 4.340 0.000 0.000 0.219 122 R C 1.554 177.853 176.300 -0.002 0.000 1.080 122 R CA 1.636 57.731 56.100 -0.007 0.000 0.995 122 R CB -1.019 29.276 30.300 -0.007 0.000 0.875 122 R HN 1.995 nan 8.270 nan 0.000 0.462 123 G N 0.000 108.801 108.800 0.002 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.103 45.100 0.005 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925